NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535861 |
2lqj   |
18316 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.923
_Stereo_assign_list.Total_e_high_states 119.121
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASP QB 16 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.058 0 0
1 4 GLU QB 65 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.092 0 0
1 5 GLY QA 53 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.112 0 0
1 6 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 8 PRO QD 35 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.085 0 0
1 9 TYR QB 6 no 100.0 100.0 0.998 0.998 0.000 14 4 no 0.008 0 0
1 9 TYR QD 23 no 100.0 100.0 33.998 33.998 0.000 7 1 no 0.040 0 0
1 9 TYR QE 17 no 100.0 100.0 26.927 26.930 0.003 8 1 no 0.076 0 0
1 10 GLN QB 51 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.081 0 0
1 10 GLN QE 15 no 100.0 99.9 1.366 1.366 0.001 8 0 no 0.096 0 0
1 11 VAL QG 19 no 6.7 100.0 0.001 0.001 0.000 8 2 no 0.000 0 0
1 13 VAL QG 21 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.036 0 0
1 15 CYS QB 4 no 100.0 99.9 0.663 0.664 0.001 16 6 no 0.045 0 0
1 16 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 PRO QB 71 no 100.0 100.0 0.257 0.257 0.000 1 0 no 0.000 0 0
1 17 PRO QD 9 no 100.0 99.9 0.774 0.775 0.001 10 0 no 0.077 0 0
1 17 PRO QG 70 no 73.3 100.0 0.059 0.059 0.000 1 0 no 0.006 0 0
1 18 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 20 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 TYR QD 22 no 100.0 100.0 8.942 8.942 0.000 7 1 no 0.045 0 0
1 22 TYR QE 27 no 100.0 100.0 18.568 18.568 0.000 7 3 no 0.039 0 0
1 23 VAL QG 7 no 13.3 100.0 0.125 0.125 0.000 14 8 no 0.000 0 0
1 24 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.020 0 0
1 26 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.046 0 0
1 29 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 34 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 20 no 100.0 52.7 0.003 0.005 0.003 7 0 no 0.083 0 0
1 42 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 44 GLY QA 40 no 100.0 100.0 0.354 0.354 0.000 5 2 no 0.000 0 0
1 45 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 36 no 53.3 92.2 0.014 0.015 0.001 6 2 no 0.082 0 0
1 47 GLY QA 14 no 100.0 98.8 0.776 0.785 0.009 8 0 no 0.119 0 0
1 48 ASP QB 34 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.162 0 0
1 50 ASN QB 2 no 100.0 0.0 0.000 0.032 0.032 18 4 no 0.208 0 0
1 50 ASN QD 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 53 LEU QD 3 no 93.3 100.0 0.282 0.282 0.000 17 9 no 0.020 0 0
1 56 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 57 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 58 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 MET QB 33 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.127 0 0
1 59 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 60 VAL QG 25 no 13.3 100.0 0.016 0.016 0.000 7 2 no 0.000 0 0
1 61 GLY QA 38 no 100.0 99.8 1.357 1.361 0.003 5 0 no 0.100 0 0
1 64 PRO QD 12 no 100.0 99.0 0.720 0.727 0.007 8 0 no 0.102 0 0
1 66 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 68 no 60.0 100.0 0.081 0.081 0.000 1 0 no 0.000 0 0
1 67 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 19 11 no 0.000 0 0
1 71 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 74 LEU QD 26 no 66.7 100.0 1.702 1.703 0.000 7 3 no 0.039 0 0
1 75 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 76 LEU QB 42 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.116 0 0
1 77 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QD 31 no 46.7 93.5 0.010 0.011 0.001 6 0 no 0.079 0 0
1 79 GLY QA 11 no 100.0 99.9 0.124 0.124 0.000 8 0 no 0.028 0 0
1 80 VAL QG 5 no 100.0 100.0 0.999 0.999 0.000 15 6 no 0.000 0 0
1 81 TYR QB 10 no 73.3 99.7 0.053 0.053 0.000 8 0 no 0.036 0 0
1 81 TYR QD 39 no 93.3 94.8 9.550 10.075 0.526 5 2 yes 2.598 2 2
1 81 TYR QE 24 no 93.3 96.8 9.467 9.775 0.308 7 2 yes 1.877 2 2
1 83 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 TRP QB 8 no 100.0 0.2 0.000 0.007 0.007 12 2 no 0.130 0 0
1 86 TYR QB 29 no 26.7 99.5 0.001 0.001 0.000 6 0 no 0.011 0 0
1 88 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 90 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
stop_
save_
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